5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid

C11H8BrFN2O5S — CID 43323075

IUPAC5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1noc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)n1
InChIInChI=1S/C11H8BrFN2O5S/c1-5-14-9(20-15-5)4-21(18,19)8-3-6(12)2-7(10(8)13)11(16)17/h2-3H,4H2,1H3,(H,16,17)
InChIKeyQBNWROSVDMIVSG-UHFFFAOYSA-N
MW379.16 g/mol
LogP1.95
Rot. Bonds4

About 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid

5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid (PubChem CID 43323075) has the molecular formula C11H8BrFN2O5S and a molecular weight of 379.16 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
PubChem CID43323075
Molecular FormulaC11H8BrFN2O5S
Molecular Weight379.16 g/mol
Exact Mass377.93
IUPAC Name5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1noc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)n1
InChIInChI=1S/C11H8BrFN2O5S/c1-5-14-9(20-15-5)4-21(18,19)8-3-6(12)2-7(10(8)13)11(16)17/h2-3H,4H2,1H3,(H,16,17)
InChIKeyQBNWROSVDMIVSG-UHFFFAOYSA-N
XLogP1.95
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid (CID 43323075) is 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid is Cc1noc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)n1.
What is the InChIKey of 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
The InChIKey is QBNWROSVDMIVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O5S/c1-5-14-9(20-15-5)4-21(18,19)8-3-6(12)2-7(10(8)13)11(16)17/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid?
5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid has a molecular weight of 379.16 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).